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Add dihedrals #9

Merged
merged 8 commits into from
Dec 14, 2023
Merged

Add dihedrals #9

merged 8 commits into from
Dec 14, 2023

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AntonOresten
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@AntonOresten AntonOresten commented Dec 13, 2023

Based on #8 (i don't really know how pull requests, forks, and remotes work)

Changes to #8:

  • Access the batched_mul function through NNlib instead of Flux to avoid unnecessary indirect dependencies
  • Rename backbone/distance.jl to backbone/bonds.jl
  • Use backbone_bond_vectors function in backbone/bonds.jl
  • Add tests for idealized bond length functions (tests still missing for some functions)
  • Rename global bond_lengths and bond_angles variables to MEAN_BOND_LENGTH and MEAN_BOND_ANGLE turn into consts.
  • Remove module Dihedrals with hopes of making the functions work well with the Backbone type
  • Turn bond_lengths and bond_angles into keyword arguments
  • Rename get_triangle to law_of_cosines
  • Add ::Backbone method to get_dihedrals function

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codecov bot commented Dec 13, 2023

Codecov Report

Attention: 53 lines in your changes are missing coverage. Please review.

Comparison is base (23e783f) 100.00% compared to head (47edee6) 84.31%.

Files Patch % Lines
src/backbone/dihedrals.jl 59.54% 53 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff              @@
##              main       #9       +/-   ##
============================================
- Coverage   100.00%   84.31%   -15.69%     
============================================
  Files           10       11        +1     
  Lines          197      338      +141     
============================================
+ Hits           197      285       +88     
- Misses           0       53       +53     

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@AntonOresten AntonOresten merged commit c9a12da into main Dec 14, 2023
3 of 5 checks passed
@AntonOresten AntonOresten deleted the add-dihedrals branch September 1, 2024 20:43
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2 participants